Project name: Sirius_3

Chain sequence(s)	A: LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTPEGDLEILLQKWENDECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYKKYLLFCMENSAEPEQSLVCQCLVRTPEVDDEALEKFDKALKALPMHIRLSFNPTQLEEQCHIVKIVSRKSLGVQNVYDIGVEKDHNFLLAMALHQMKELLLAMCLLIWKGKPPRNLSHGWEVGD
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:40)

• Minimal score value: -4.1654
• Maximal score value: 2.958
• Average score: -0.9371
• Total score value: -209.9074

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	L	A	2.2616
2	I	A	1.8892
3	V	A	2.2808
4	T	A	0.7232
5	Q	A	-0.9521
6	T	A	-0.7588
7	M	A	-1.2599
8	K	A	-2.0469
9	G	A	-1.3435
10	L	A	-1.2058
11	D	A	-1.5298
12	I	A	-1.5317
13	Q	A	-2.0972
14	K	A	-2.6180
15	V	A	0.0000
16	A	A	-1.5692
17	G	A	-1.2761
18	T	A	-0.9234
19	W	A	0.0000
20	Y	A	-0.7004
21	S	A	0.0000
22	L	A	0.0000
23	A	A	0.0000
24	M	A	0.0000
25	A	A	0.0000
26	A	A	0.0000
27	S	A	-0.8676
28	D	A	-0.9950
29	I	A	-0.0270
30	S	A	-0.4577
31	L	A	-0.3770
32	L	A	0.0000
33	D	A	-1.8255
34	A	A	-0.8026
35	Q	A	-0.7034
36	S	A	-1.7444
37	A	A	0.0000
38	P	A	-0.8450
39	L	A	0.0000
40	R	A	-0.7087
41	V	A	0.0000
42	Y	A	0.0000
43	V	A	0.0000
44	E	A	-1.5435
45	E	A	-1.8912
46	L	A	0.0000
47	K	A	-2.0415
48	P	A	0.0000
49	T	A	-1.6821
50	P	A	-1.4852
51	E	A	-2.5653
52	G	A	0.0000
53	D	A	-2.5000
54	L	A	0.0000
55	E	A	-1.3079
56	I	A	0.0000
57	L	A	-1.6722
58	L	A	0.0000
59	Q	A	-1.7057
60	K	A	0.0000
61	W	A	0.0000
62	E	A	-3.5868
63	N	A	-3.4926
64	D	A	-3.6837
65	E	A	-3.6761
66	C	A	-2.1769
67	A	A	-1.9765
68	Q	A	-2.2615
69	K	A	-2.0013
70	K	A	-2.1806
71	I	A	0.0000
72	I	A	-0.6884
73	A	A	0.0000
74	E	A	-3.3128
75	K	A	-3.2753
76	T	A	-2.0705
77	K	A	-1.6420
78	I	A	-0.4266
79	P	A	-0.8744
80	A	A	0.0000
81	V	A	0.0000
82	F	A	0.0000
83	K	A	-2.2792
84	I	A	0.0000
85	D	A	-2.3518
86	A	A	-1.4128
87	L	A	-0.8351
88	N	A	-1.9240
89	E	A	0.0000
90	N	A	-1.5539
91	K	A	-1.6140
92	V	A	0.0000
93	L	A	0.0000
94	V	A	0.0000
95	L	A	0.0000
96	D	A	-1.0309
97	T	A	0.0000
98	D	A	-1.5093
99	Y	A	-1.9731
100	K	A	-2.8729
101	K	A	-2.9734
102	Y	A	0.0000
103	L	A	0.0000
104	L	A	0.0000
105	F	A	0.0000
106	C	A	0.0000
107	M	A	0.0000
108	E	A	-0.9448
109	N	A	-2.0270
110	S	A	-1.3647
111	A	A	-2.0645
112	E	A	-2.9820
113	P	A	-2.6081
114	E	A	-3.3562
115	Q	A	-2.6777
116	S	A	-1.8211
117	L	A	0.0000
118	V	A	0.0000
119	C	A	0.0000
120	Q	A	0.0000
121	C	A	0.0000
122	L	A	0.0000
123	V	A	0.0000
124	R	A	-1.5548
125	T	A	-1.4426
126	P	A	-1.7189
127	E	A	-2.2348
128	V	A	-1.3135
129	D	A	-2.5053
130	D	A	-3.4084
131	E	A	-3.8196
132	A	A	0.0000
133	L	A	-2.6792
134	E	A	-4.1654
135	K	A	-3.6173
136	F	A	0.0000
137	D	A	-3.6044
138	K	A	-3.6260
139	A	A	-2.4148
140	L	A	0.0000
141	K	A	-2.6091
142	A	A	-0.8336
143	L	A	-0.4524
144	P	A	-0.5829
145	M	A	-0.9110
146	H	A	-1.1475
147	I	A	-1.1789
148	R	A	-1.8730
149	L	A	-0.9865
150	S	A	-0.6135
151	F	A	0.0000
152	N	A	-1.5673
153	P	A	-1.7605
154	T	A	-1.9377
155	Q	A	-2.0285
156	L	A	0.0000
157	E	A	-3.3080
158	E	A	-3.1041
159	Q	A	-1.8973
160	C	A	0.0000
161	H	A	-1.6667
162	I	A	-0.1045
163	V	A	1.0808
164	K	A	0.2080
165	I	A	0.9558
166	V	A	1.3122
167	S	A	-0.6430
168	R	A	-1.9491
169	K	A	-2.2832
170	S	A	-1.0842
171	L	A	-0.1708
172	G	A	0.1613
173	V	A	0.7632
174	Q	A	-0.6738
175	N	A	-2.0201
176	V	A	-0.9467
177	Y	A	-0.8338
178	D	A	-1.2176
179	I	A	1.1198
180	G	A	-0.7280
181	V	A	-1.2079
182	E	A	-2.8439
183	K	A	-3.6505
184	D	A	-3.4195
185	H	A	-2.4462
186	N	A	-1.0871
187	F	A	1.4153
188	L	A	2.4645
189	L	A	2.8804
190	A	A	1.4635
191	M	A	0.8642
192	A	A	-0.3623
193	L	A	-0.4038
194	H	A	-1.9544
195	Q	A	-1.8909
196	M	A	0.0000
197	K	A	-1.9284
198	E	A	-1.5999
199	L	A	0.7740
200	L	A	1.8540
201	L	A	1.7212
202	A	A	1.7855
203	M	A	2.4986
204	C	A	2.4724
205	L	A	2.8851
206	L	A	2.9580
207	I	A	1.4593
208	W	A	1.1565
209	K	A	-1.0988
210	G	A	-1.6405
211	K	A	-2.5478
212	P	A	-2.0808
213	P	A	-2.1300
214	R	A	-3.1864
215	N	A	-2.3948
216	L	A	-1.2898
217	S	A	-0.6606
218	H	A	-0.5476
219	G	A	0.0000
220	W	A	-0.5953
221	E	A	-1.3928
222	V	A	-0.2583
223	G	A	-0.9512
224	D	A	-1.4642